Information card for entry 4024509

Structure parameters

• Formula: C39 H30 N8 O4
• Calculated formula: C39 H30 N8 O4
• SMILES: N12N(C(=N\c3ccc(cc3)C)/C(N3NC(=O)N(C3=O)c3ccccc3)(c3ccccc13)c1ccccc1)C(=O)N(C2=O)c1ccccc1.N#CC
• Title of publication: [4 + 2] Cycloaddition Reaction of C-Aryl Ketenimines with PTAD as a Synthetic Equivalent of Dinitrogen. Synthesis of Triazolocinnolines and Cinnolines
• Authors of publication: Mateo Alajarin; Baltasar Bonillo; Marta Marin-Luna; Angel Vidal; Raul-Angel Orenes
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3558 - 3561
• a: 15.304 ± 0.0007 Å
• b: 12.8609 ± 0.0006 Å
• c: 16.9243 ± 0.0008 Å
• α: 90°
• β: 97.331 ± 0.002°
• γ: 90°
• Cell volume: 3303.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.213
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No